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CHEMBRIDGE-ZINC02908259

 MMsINC code: MMs00740529
Type: Neutral
Formula: C21H17FN2O7
SMILES:   Fc1ccc(N2C(=O)\C(=C\c3cc(OC)c(OCC(OC)=O)cc3)\C(=O)NC2=O)cc1
InChI:   InChI=1/C21H17FN2O7/c1-29-17-10-12(3-8-16(17)31-11-18(25)30-2)9-15-19(26)23-21(28)24(20(15)27)14-6-4-13(22)5-7-14/h3-10H,11H2,1-2H3,(H,23,26,28)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.372 g/mol  logS: -5.33288  SlogP: 2.0525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.032532  Sterimol/B1: 2.22853  Sterimol/B2: 3.30963  Sterimol/B3: 3.88306
  Sterimol/B4: 8.846  Sterimol/L: 21.5794 
 
 Surface and Volume Properties
  Accessible surface: 687.3  Positive charged surface: 437.297  Negative charged surface: 250.003  Volume: 366.375
  Hydrophobic surface: 502.694  Hydrophilic surface: 184.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.